quantaosun / notebookLinks
My first ever repository, some notebooks useful, others sucks. Topics include file format conversion with obabel, docking with Auto Dock, MD with Charmm GUI and QSAR etc, never expect the format is perfect.
☆26Updated 3 years ago
Alternatives and similar repositories for notebook
Users that are interested in notebook are comparing it to the libraries listed below
Sorting:
- Improving protein–ligand docking and screening accuracies by incorporating a scoring function correction term☆28Updated 9 months ago
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆45Updated 4 years ago
- ☆51Updated 4 months ago
- ☆55Updated last year
- ☆20Updated 2 years ago
- Icolos: A workflow manager for structure based post-processing of de novo generated small molecules☆55Updated 2 years ago
- Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning☆24Updated 3 years ago
- Various tutorials about MD setup and analysis, protein-ligand docking, machine learning and lots of other interesting things.☆35Updated 4 years ago
- dockECR: open consensus docking and ranking protocol for virtual screening of small molecules☆26Updated 3 years ago
- ☆39Updated 5 months ago
- Automatic Fragment Linking with Deep Conditional Transformer Neural Networks☆56Updated 3 years ago
- ☆25Updated last year
- model builder for molecular dynamics simulations☆16Updated 2 years ago
- Python for chemoinformatics☆51Updated 6 years ago
- Computational Chemistry Workflows☆55Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Fully automated high-throughput MD pipeline☆70Updated 2 weeks ago
- ☆40Updated 2 years ago
- ☆25Updated 5 years ago
- Scripts to do docking, single virtual screening, and etc.☆20Updated last year
- Automatic extraction of interacting compound-target pairs from ChEMBL.☆17Updated 3 months ago
- ☆27Updated 2 years ago
- ☆26Updated 2 years ago
- ☆30Updated 3 weeks ago
- FlexPose, a framework for AI-based flexible modeling of protein-ligand binding pose.☆54Updated last year
- ☆32Updated 3 years ago
- implicit or explicit water model based docking with Autodock vina engine. supporting pharmacophore /position constrained docking☆69Updated 5 months ago
- ☆33Updated last year
- DeepRMSD+Vina is a computational framework that integrates ligand binding pose optimization and screening.☆42Updated last year
- Subpocket-based fingerprint for kinase pocket comparison☆34Updated last year